6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid

C24H26O7 — CID 22977926

IUPAC6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C24H26O7/c25-20-11-10-16(18(20)5-3-1-2-4-6-22(26)27)9-7-15-8-12-21-17(13-15)14-19(23(28)29)24(30)31-21/h7-9,12-14,16,18H,1-6,10-11H2,(H,26,27)(H,28,29)/t16-,18+/m1/s1
InChIKeyVNLCGOAFQFELFW-AEFFLSMTSA-N
MW426.47 g/mol
LogP4.52
Rot. Bonds10

About 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid

6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid (PubChem CID 22977926) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
PubChem CID22977926
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C24H26O7/c25-20-11-10-16(18(20)5-3-1-2-4-6-22(26)27)9-7-15-8-12-21-17(13-15)14-19(23(28)29)24(30)31-21/h7-9,12-14,16,18H,1-6,10-11H2,(H,26,27)(H,28,29)/t16-,18+/m1/s1
InChIKeyVNLCGOAFQFELFW-AEFFLSMTSA-N
XLogP4.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid (CID 22977926) is 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid is O=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid?
The InChIKey is VNLCGOAFQFELFW-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H26O7/c25-20-11-10-16(18(20)5-3-1-2-4-6-22(26)27)9-7-15-8-12-21-17(13-15)14-19(23(28)29)24(30)31-21/h7-9,12-14,16,18H,1-6,10-11H2,(H,26,27)(H,28,29)/t16-,18+/m1/s1.
What are the key properties of 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid?
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 22977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).